Browsing by Subject "Lanthanum zirconia"

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    First principles study of thermodynamic properties of lanthanum zirconate
    (2014) Guo, Xingye; Zhang, Jing
    Lanthanum zirconia (La2Zr2O7) has become an advanced thermal barrier coating material due to its low thermal conductivity and high temperature stability. In this work, the first principles calculations were used to study the thermodynamic properties of the material. Lattice parameters, bulk and shear modulus, and specific heat of La2Zr2O7 were calculated by means of density functional theory (DFT). Hydrostatic pressure-dependent elasticity constants and bulk modulus were also studied. The thermal conductivity was calculated based on the Fourier's law. The calculated properties are in excellent agreement with the experimental and calculation results in literature.
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    STUDY OF THE THERMAL AND MECHANICAL PROPERTIES OF LA2ZR2O7 USING FIRST PRINCIPLE METHOD
    (Office of the Vice Chancellor for Research, 2014-04-11) Guo, Xingye; Knapp, James; Li, Li; Jung, Yeon-Gil; Zhang, Jing
    As an advanced thermal barrier coating, Lanthanum zirconia (La2Zr2O7) has been studied in this paper using first principle calculations. La2Zr2O7 crystal bulk was used in this calculation. The lattice parameter, mechanical and thermal properies of La2Zr2O7 were investigated by means of density functional theory (DFT). Hydrostatic pressure-dependent elasticity constant, bulk modulus were calculated. The thermal conductivity was calculated based on fick’s law using a 20 layers supercell. La2Zr2O7 coating samples were spraied by APS equipment, the coating samples were identified by XRD and observed by optical microscope. The thermal effect of Ce doping of the La2Zr2O7 were studied by ab initial calculations. The calculated properties have considerable good agreement with others experimental and calculation results.